Crystallography Open Database

Information card for entry 7111602

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Coordinates	7111602.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H71 Cu2 N7 O17
Calculated formula	C60 H65 Cu2 N5 O17
Title of publication	The chiral crown conformation in paddlewheel complexes
Authors of publication	DeAngelis, Andrew; Boruta, David T.; Lubin, Jean-Bernard; Plampin, III, James N.; Yap, Glenn P. A.; Fox, Joseph M.
Journal of publication	Chemical Communications
Year of publication	2010
Journal volume	46
Journal issue	25
Pages of publication	4541 - 4543
a	25.068 ± 0.004 Å
b	26.409 ± 0.004 Å
c	10.1657 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	6729.9 ± 1.8 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.055
Residual factor for significantly intense reflections	0.0465
Weighted residual factors for significantly intense reflections	0.1089
Weighted residual factors for all reflections included in the refinement	0.1143
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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